GENERAL INFO

Title: 000225674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.391167027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7411 2.5400 0.2582 2.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4035 -81.0553 -107.2554 -2.1156 -0.8533 2.9732

JOB |

Energies

Energy Value Units
SCF Done: -687.391156287 Eh
Zero-point correction 0.229182 Eh
Thermal correction to Energy 0.241920 Eh
Thermal correction to Enthalpy 0.242864 Eh
Thermal correction to Gibbs Free Energy 0.189274 Eh
Sum of electronic and zero-point Energies -687.161974 Eh
Sum of electronic and thermal Energies -687.149237 Eh
Sum of electronic and thermal Enthalpies -687.148292 Eh
Sum of electronic and thermal Free Energies -687.201882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7365 2.5543 0.0065 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3558 -80.6537 -107.6051 2.1517 0.0168 0.0243

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